Draft Annual report of COMCIFS for 2004
David Brown idbrown at mcmaster.caMon Jan 24 14:30:24 GMT 2005
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Dear Colleagues, Each year I have to submit an annual report to the Executive Committee of the IUCr to whom we report. I give below a draft of this report for 2004. Before preparing a final copy, I would like to receive input from members of the COMCIFS discussion group about items I have missed and items that I have misdescribed. Please read through this draft and let me have your comments in the next week, as I have been asked to submit this report as soon as possible. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Annual Report of COMCIFS to the IUCr Executive Committee for 2004 2005-01-24 DRAFT ONLY COMCIFS is a committee appointed by the Executive Committee of the IUCr. It is charged with the supervision of the Union's Crystallographic Information File (CIF) project. The current members of COMCIFS are: David Brown (chair) Helen Berman Herbert Bernstein Ralf Grosse-Kunstleve Syd Hall Gotzon Madariaga Brian McMahon John Westbrook Except for meetings held during the IUCr General Assemblies, it conducts all its business by email. This year COMCIFS has put considerable energy into the publication of International Tables for Crystallography Vol G, the volume that will contain a comprehensive account of the CIF project. The deadline for the receipt of copy was at the end of 2003. Since then the editors and the Chester Office have been working hard to ensure uniformity of presentation, and the authors have been checking the proofs in time for publication in 2005. Checking the proofs has led to the discovery of minor changes that are needed in some of the CIF dictionaries. A revised version of the image-CIF dictionary used for recording two dimensional diffraction images is expected to be approved during the coming year. The Chester office has also embarked on a revision of the CIF template for reporting Rietveld refinements in Acta Cryst. It has also begun an ambitious project to put International Tables Vol. A on the web, planning to add some interactive features that will provide a testing ground for the symmetry-CIF dictionary and will undoubtedly result in the need for a new and enlarged version. As mentioned in last year's report, after fifteen years the coreCIF dictionary is in the process of a major revision. A number of the simpler changes were approved at the end of 2003 as version 2.3, but during 2004 the Core Dictionary Maintenance Group has been struggling with the challenge of encoding descriptions of molecules, extended scattering density and twinning. Exploring the different ways in which the chemical and crystallographic descriptions of a molecule can be linked has raised some fundamental questions about the methods of linking information that can only be resolved when we know the direction in which CIF will develop in the future. Information technology has seen major changes since the Union adopted CIF in 1990 and COMCIFS now needs to plan carefully for the rational development of CIF over the next decade. One of COMCIFS goals is to discourage the formation of CIF dialects. It is therefore something of an embarrassment that CIF uses two different and incompatible Dictionary Definition Languages (DDL), DDL1 being used for the small-cell coreCIF dictionary and DDL2 being used for the large-cell mmCIF dictionary. Software developed for manipulating mmCIFs cannot read those written with the coreCIF dictionary and vice versa. Since the interface between the small- and large-cell structures is becoming an increasingly important area of study, COMCIFS needs to explore how these two standards can be made to converge. The lack of CIF software continues to be a concern, though each year sees a few more applications added to the collection. 2004 has seen the publication of two CIF browser-editors: enCIFer was released by the Cambridge Crystallographic Data Centre and Brian Toby has released his program CIFEDIT. Both read in the version of the dictionary that was used to create the CIF, putting the user just a mouse-click away from all the dictionary information about any item in the CIF. This not only makes it easier to create CIFs, but the browser-editor does not have to be modified every time a new version of a dictionary appears. Many of the frustrations of maintaining software would disappear if other applications made use of the machine-readability of CIF dictionaries. Respectfully submitted by I.David Brown, Chair of COMCIFS -------------- next part -------------- A non-text attachment was scrubbed... Name: idbrown.vcf Type: text/x-vcard Size: 298 bytes Desc: not available Url : http://scripts.iucr.org/pipermail/comcifs/attachments/20050124/c323e6cb/idbrown.vcf
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